In the below input file, the directory to pseudopotentials needs to be specified (in this case LDA pseudopotential, Al.pz-n-rrkjus_psl.0.1.UPF is used )[http://www.quantum-espresso.org/wp-content/uploads/upf_files/Al.pz-n-rrkjus_psl.0.1.UPF Download here].

+

In the below input file, the directory to pseudopotentials need to be specified (in this case LDA pseudopotential, Al.pz-n-rrkjus_psl.0.1.UPF is used )[http://www.quantum-espresso.org/wp-content/uploads/upf_files/Al.pz-n-rrkjus_psl.0.1.UPF Download here].

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Revision as of 21:06, 17 April 2017

This page is under construction during the ICME Class (Spring 2017)

Name

Quantum Espresso

Status

Release Date

Authors

Contact

License

Repository

Documentation

Known problems

Description:

To report bugs, problems or to make comments please use the discussion tab above.

Another example: Generating a Volume-Energy Curve

Description

Source Codes of the Scripts

To see a script click on the link. To download right-click on the link and select "Save Link As".NOTE: all scripts has been uploaded with .txt extension. When downloading you may want to get rid of it.
By downloading these codes you accept the Mississippi State University's license agreement. Please read the agreement carefully before downloading.

Rasmol source code and documentation for this simply molecular viewer available at rasmol.org

To report bugs, problems or to make comments please use the discussion tab above.

The general workflow for running DFT simulations using Quantum Espresso is illustrated in the figure below: